3-[6-(1-cyclobutylethylamino)-7-(6-methylnon-8-en-2-yl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one

C23H33N7O2 — CID 137159929

IUPAC3-[6-(1-cyclobutylethylamino)-7-(6-methylnon-8-en-2-yl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one
SMILESC=CCC(C)CCCC(C)n1cnc2nc(-c3noc(=O)[nH]3)nc(NC(C)C3CCC3)c21
InChIInChI=1S/C23H33N7O2/c1-5-8-14(2)9-6-10-15(3)30-13-24-19-18(30)20(25-16(4)17-11-7-12-17)27-21(26-19)22-28-23(31)32-29-22/h5,13-17H,1,6-12H2,2-4H3,(H,25,26,27)(H,28,29,31)
InChIKeyNHIDDUMFQUFRCX-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.71
Rot. Bonds11

About 3-[6-(1-cyclobutylethylamino)-7-(6-methylnon-8-en-2-yl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one

3-[6-(1-cyclobutylethylamino)-7-(6-methylnon-8-en-2-yl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 137159929) has the molecular formula C23H33N7O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 3-[6-(1-cyclobutylethylamino)-7-(6-methylnon-8-en-2-yl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[6-(1-cyclobutylethylamino)-7-(6-methylnon-8-en-2-yl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID137159929
Molecular FormulaC23H33N7O2
Molecular Weight439.56 g/mol
Exact Mass439.27
IUPAC Name3-[6-(1-cyclobutylethylamino)-7-(6-methylnon-8-en-2-yl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one
SMILESC=CCC(C)CCCC(C)n1cnc2nc(-c3noc(=O)[nH]3)nc(NC(C)C3CCC3)c21
InChIInChI=1S/C23H33N7O2/c1-5-8-14(2)9-6-10-15(3)30-13-24-19-18(30)20(25-16(4)17-11-7-12-17)27-21(26-19)22-28-23(31)32-29-22/h5,13-17H,1,6-12H2,2-4H3,(H,25,26,27)(H,28,29,31)
InChIKeyNHIDDUMFQUFRCX-UHFFFAOYSA-N
XLogP4.71
TPSA114.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[6-(1-cyclobutylethylamino)-7-(6-methyloctan-2-yl)-8-morpholin-4-ylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137283781
3-[8-cyclobutyl-6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137053558
3-[6-(1-cyclobutylethylamino)-7-methyl-8-(1-pyridin-2-ylcyclopropyl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137283739
3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethenylcyclohexyl)methyl]-8-[(2S,3R)-2-ethenyl-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137283659
3-[6-(1-cyclobutylethylamino)-8-(1-hydroxycyclobutyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137050073
3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 136632768
3-[6-(1-cyclobutylethylamino)-7-[1-(4-methylcyclohexyl)ethenyl]-8-[methyl(1,3-thiazol-4-ylmethyl)amino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137153010
3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-hydroxy-1-pyridin-2-ylethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 136632507
3-[8-[2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137182944
3-[8-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137152706
3-[8-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 136954941
3-[8-(2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridin-5-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137017542

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1-cyclobutylethylamino)-7-(6-methylnon-8-en-2-yl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[6-(1-cyclobutylethylamino)-7-(6-methylnon-8-en-2-yl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one (CID 137159929) is 3-[6-(1-cyclobutylethylamino)-7-(6-methylnon-8-en-2-yl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[6-(1-cyclobutylethylamino)-7-(6-methylnon-8-en-2-yl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[6-(1-cyclobutylethylamino)-7-(6-methylnon-8-en-2-yl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one is C=CCC(C)CCCC(C)n1cnc2nc(-c3noc(=O)[nH]3)nc(NC(C)C3CCC3)c21.
What is the InChIKey of 3-[6-(1-cyclobutylethylamino)-7-(6-methylnon-8-en-2-yl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is NHIDDUMFQUFRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O2/c1-5-8-14(2)9-6-10-15(3)30-13-24-19-18(30)20(25-16(4)17-11-7-12-17)27-21(26-19)22-28-23(31)32-29-22/h5,13-17H,1,6-12H2,2-4H3,(H,25,26,27)(H,28,29,31).
What are the key properties of 3-[6-(1-cyclobutylethylamino)-7-(6-methylnon-8-en-2-yl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
3-[6-(1-cyclobutylethylamino)-7-(6-methylnon-8-en-2-yl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 439.56 g/mol, XLogP of 4.71, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1-cyclobutylethylamino)-7-(6-methylnon-8-en-2-yl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 137159929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).